3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol

C56H68F2N10O8 — CID 171072984

About 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol

3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol (PubChem CID 171072984) has the molecular formula C56H68F2N10O8 and a molecular weight of 1047.22 g/mol. Its IUPAC name is 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol.

Molecular Properties

• Compound Name: 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol
• PubChem CID: 171072984
• Molecular Formula: C56H68F2N10O8
• Molecular Weight: 1047.22 g/mol
• Exact Mass: 1046.52
• IUPAC Name: 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5CC(=C)CCCC(CNCCC=O)N5)nc4c3F)c12.C=O.CNC(=O)C(CCC=O)N(C)C(=O)c1ccc(NC)cc1C=O.CO
• InChI: InChI=1S/C38H41F2N7O2.C16H21N3O4.CH4O.CH2O/c1-3-29-32(39)14-11-24-8-5-10-30(33(24)29)35-34(40)36-31(19-42-35)37(47-20-26-12-13-27(21-47)44-26)46-38(45-36)49-22-28-17-23(2)7-4-9-25(43-28)18-41-15-6-16-48;1-17-12-6-7-13(11(9-12)10-21)16(23)19(3)14(5-4-8-20)15(22)18-2;2*1-2/h1,5,8,10-11,14,16,19,25-28,41,43-44H,2,4,6-7,9,12-13,15,17-18,20-22H2;6-10,14,17H,4-5H2,1-3H3,(H,18,22);2H,1H3;1H2
• InChIKey: CBFISTPSFCRJRE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 237.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1047.22
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol?

The IUPAC name of 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol (CID 171072984) is 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol.

What is the SMILES notation for 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol?

The canonical SMILES for 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5CC(=C)CCCC(CNCCC=O)N5)nc4c3F)c12.C=O.CNC(=O)C(CCC=O)N(C)C(=O)c1ccc(NC)cc1C=O.CO.

What is the InChIKey of 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol?

The InChIKey is CBFISTPSFCRJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N7O2.C16H21N3O4.CH4O.CH2O/c1-3-29-32(39)14-11-24-8-5-10-30(33(24)29)35-34(40)36-31(19-42-35)37(47-20-26-12-13-27(21-47)44-26)46-38(45-36)49-22-28-17-23(2)7-4-9-25(43-28)18-41-15-6-16-48;1-17-12-6-7-13(11(9-12)10-21)16(23)19(3)14(5-4-8-20)15(22)18-2;2*1-2/h1,5,8,10-11,14,16,19,25-28,41,43-44H,2,4,6-7,9,12-13,15,17-18,20-22H2;6-10,14,17H,4-5H2,1-3H3,(H,18,22);2H,1H3;1H2.

What are the key properties of 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol?

3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol has a molecular weight of 1047.22 g/mol, XLogP of 5.19, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol is sourced from PubChem (CID 171072984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).